Compound information
- Natural Products
- ZC2532571
- Molecular Formula
- C30H44N6O2
- Molecular Weight
- 520.352574648 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-[6-[(4-benzylpiperazine-1-carbonyl)amino]hexyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C30H44N6O2/c37-29(35-21-17-33(18-22-35)25-27-11-5-3-6-12-27)31-15-9-1-2-10-16-32-30(38)36-23-19-34(20-24-36)26-28-13-7-4-8-14-28/h3-8,11-14H,1-2,9-10,15-26H2,(H,31,37)(H,32,38)
- InChI Key
- FFLRVGASEMBLRO-UHFFFAOYSA-N
- SMILES
- O=C(NCCCCCCNC(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1
- Source
- ZINC000019015565
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 38 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 11 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 71.16 Å2 | LogP | 3.104 |
| LogS | -3.562 | LogD | 3.186 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.444 | Pgp substrate | 1.0 |
| HIA | 0.014 | F20 % | 0.004 |
| F30 % | 0.0 | Caco-2 | -5.39 |
| MDCK | -5.795 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.924 | PPB | 90.7 |
| VD | 0.317 | Fu | 1.127 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.53 |
| CYP2A6 substrate | 0.619 | CYP2B6 substrate | 0.655 |
| CYP2C19 inhibitor | 0.798 | CYP2C19 substrate | 0.464 |
| CYP2C8 substrate | 0.56 | CYP2C9 inhibitor | 0.343 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.984 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.186 |
| CYP3A4 inhibitor | 0.089 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.497 | CL | 4.824 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.453 | Hepatotoxicity | 0.101 |
| Mutagenicity | 0.039 | Rat Oral Acute Toxicity | 0.943 |
| FDAMDD | 0.587 | Skin Sensitization | 0.817 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.905 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.213 | IGC50 | 4.124 |
| LC50FM | -4.998 | LC50DM | -14.812 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.487 | NR-AR-LBD | 0.156 |
| NR-AhR | 0.211 | NR-Aromatase | 0.012 |
| NR-ER | 0.199 | NR-ER-LBD | 0.266 |
| NR-PPAR-gamma | 0.074 | SR-ARE | 0.846 |
| SR-ATAD5 | 0.318 | SR-HSE | 0.16 |
| SR-MMP | 0.013 | SR-p53 | 0.1 |
Similar covalent drugs
No similar covalent drugs found for this compound.